GENERAL INFO

Title: 000286115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Br6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -579.699971252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1047 -0.6636 1.2118 3.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8785 -159.4740 -165.9097 -1.8557 1.5601 2.0483

JOB |

Energies

Energy Value Units
SCF Done: -579.700007146 Eh
Zero-point correction 0.167710 Eh
Thermal correction to Energy 0.187479 Eh
Thermal correction to Enthalpy 0.188424 Eh
Thermal correction to Gibbs Free Energy 0.114918 Eh
Sum of electronic and zero-point Energies -579.532297 Eh
Sum of electronic and thermal Energies -579.512528 Eh
Sum of electronic and thermal Enthalpies -579.511583 Eh
Sum of electronic and thermal Free Energies -579.585089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6763 0.6122 -2.0016 3.3976

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1626 -159.3747 -164.4710 0.7084 2.5124 1.9758

Report data Creative Commons License
This HTML file Creative Commons License